1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol

C14H19F2NO — CID 159168498

IUPAC1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol
SMILESCC(C)(C)N1CCC(O)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H19F2NO/c1-13(2,3)17-5-4-14(18,9-17)10-6-11(15)8-12(16)7-10/h6-8,18H,4-5,9H2,1-3H3
InChIKeyPEXKCXUZYYUZHD-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.66
Rot. Bonds1

About 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol

1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol (PubChem CID 159168498) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol
PubChem CID159168498
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol
SMILESCC(C)(C)N1CCC(O)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H19F2NO/c1-13(2,3)17-5-4-14(18,9-17)10-6-11(15)8-12(16)7-10/h6-8,18H,4-5,9H2,1-3H3
InChIKeyPEXKCXUZYYUZHD-UHFFFAOYSA-N
XLogP2.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol?
The IUPAC name of 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol (CID 159168498) is 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol is CC(C)(C)N1CCC(O)(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol?
The InChIKey is PEXKCXUZYYUZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-13(2,3)17-5-4-14(18,9-17)10-6-11(15)8-12(16)7-10/h6-8,18H,4-5,9H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol?
1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol has a molecular weight of 255.31 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,5-difluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 159168498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).